MolNFT v1 · #102824 · protein
Substrate-like binding mode of inhibitor PT155 to the mycobacterium tuberculosis enoyl-acp reductase inha
4OXN · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Substrate-like binding mode of inhibitor PT155 to the mycobacterium tuberculosis enoyl-acp reductase inha”. X-ray diffraction, 4 ligands (2NV, NAD, 1S5), 6 pockets (best druggability…
- PDB
- 4OXN
- Type
- protein
- Length
- 528 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P0A5Y6
- Ligands
- 2NV, NAD, 1S5, CL
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 261 | 46% helix, 17% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 48% helix, 16% strand | P0A5Y6 |
Ligands and binding sites
- 2NV · 3,6,9,12,15-pentaoxaoctadecan-17-amine · ligand · 8 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 1S5 · 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 691 | 0.79 | 0.83 | 51 | NAD, 1S5, 2NV |
| 2 | 794 | 0.78 | 0.81 | 63 | NAD, 1S5 |
| 3 | 100 | 0.41 | 0.77 | 18 | empty |
| 4 | 116 | 0.38 | 0.75 | 18 | empty |
| 5 | 64 | 0.30 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1447 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4OXN · Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0A5Y6
- Elsewhere: RCSB PDB 4OXN · PDBe 4OXN · UniProt P0A5Y6
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